ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-1H-tetrazole | C8H6N4O2

1-(1,3-Benzodioxol-5-yl)-1H-tetrazole

  • Molecular FormulaC8H6N4O2
  • Average mass190.159 Da
  • Monoisotopic mass190.049072 Da
  • ChemSpider ID1731390

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(1,3-Benzodioxol-5-yl)-1H-tetrazol [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-1H-tetrazole [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-1H-tétrazole [French] [ACD/IUPAC Name]
1H-Tetrazole, 1-(1,3-benzodioxol-5-yl)- [ACD/Index Name]
1-(1,3-benzodioxol-5-yl)-1H-tetraazole
1-(1,3-benzodioxol-5-yl)-1H-tetrazole|1H-tetrazole, 1-(1,3-benzodioxol-5-yl)-
1-(1,3-benzodioxol-5-yl)tetrazole
1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,3,4-tetrazole
1H-tetrazole, 1-(1,3-benzodioxol-5-yl)
326874-59-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03183512 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 360.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.0±30.7 °C
    Index of Refraction: 1.779
    Molar Refractivity: 47.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.74
    ACD/KOC (pH 5.5): 71.60
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 71.61
    Polar Surface Area: 62 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 71.3±7.0 dyne/cm
    Molar Volume: 113.7±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000383 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1487
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9784.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.108E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9208
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5895
   Biowin6 (MITI Non-Linear Model):   0.5983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6904
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0511 Pa (0.000383 mm Hg)
  Log Koa (Koawin est  ): 10.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-005 
       Octanol/air (Koa) model:  0.00405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00212 
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6025 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1056
      Log Koc:  3.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.129E+008  hours   (1.304E+007 days)
    Half-Life from Model Lake : 3.414E+009  hours   (1.422E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.57e-005       7.42         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

    Click to predict properties on the Chemicalize site


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